N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 325152
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN2O3/c22-18-5-2-1-4-16(18)15-24-11-9-21(10-12-24)8-7-17(27-21)14-23-20(25)19-6-3-13-26-19/h1-2,4-5,17,19H,3,6-15H2,(H,23,25)
• InChIKey: VLRDVESDIFMCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.1419735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95813465
• LogD (pH = 7.4): 0.8012005
• Log P: 1.8733588
• 摩尔折射率: 101.5267 cm^3
• 极化性: 39.55975 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5